PubChemLite - Schembl31493357 (C56H106O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C56H106O5/c1-4-7-10-13-16-19-22-25-27-29-30-32-35-38-41-44-47-50-56(58)61-54(53-60-55(57)49-46-43-40-37-34-24-21-18-15-12-9-6-3)52-59-51-48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,54H,4-15,17-18,20-24,26,28-53H2,1-3H3/b19-16-,27-25-/t54-/m1/s1

InChIKey

JGPBKGRLNMQDIQ-SPSCBPQESA-N

Compound name

[(2R)-1-octadecoxy-3-pentadecanoyloxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	859.81128	317.7
[M+Na]+	881.79322	321.1
[M-H]-	857.79672	298.1
[M+NH4]+	876.83782	322.4
[M+K]+	897.76716	329.9
[M+H-H2O]+	841.80126	317.1
[M+HCOO]-	903.80220	315.5
[M+CH3COO]-	917.81785	313.7
[M+Na-2H]-	879.77867	295.2
[M]+	858.80345	318.7
[M]-	858.80455	318.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

859.81128

317.7

[M+Na]+

881.79322

321.1

[M-H]-

857.79672

298.1

[M+NH4]+

876.83782

322.4

[M+K]+

897.76716

329.9

[M+H-H2O]+

841.80126

317.1

[M+HCOO]-

903.80220

315.5

[M+CH3COO]-

917.81785

313.7

[M+Na-2H]-

879.77867

295.2

[M]+

858.80345

318.7

[M]-

858.80455

318.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl31493357

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe